Proton Abstraction from DMEn center dot center dot center dot X+ by OH-, O-2(-), and XO2-, for X = Li, Na, and K: Implications for Li-O-2 Batteries

Bauschlicher Charles W. Jr.; Papajak Ewa; Haskins Justin B.; Lawson John W.

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Proton Abstraction from DMEn center dot center dot center dot X+ by OH-, O-2(-), and XO2-, for X = Li, Na, and K: Implications for Li-O-2 Batteries

机译：来自Dmen Center Dot Centre Dot Centr Centr Centr Centr Cent Cent Cent CoT X +的质子抽象通过OH-，O-2（ - ）和XO2-，用于X = Li，NA和K：对Li-O-2电池的影响

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The abstraction of a proton by OH,- O-2(-), and XO2- from DMEn center dot center dot center dot X+, where X is Li, Na, or K, is studied using density functional theory. Both the gas phase and the solution phase are studied. In general, when explicit solvent molecules are added, the difference between the gas-phase and solution results becomes rather small. While the DMEn center dot center dot center dot X+ binding energies differ significantly for various alkali cations, the reaction energies and transition-state energies are far less sensitive to the choice of an alkali cation. XO2- has a lower barrier height than OH-, which, in turn, has a lower barrier height than O-2(-). The reaction energies follow the same trends.

机译：通过OH， - O-2（ - ）和来自Dmen Center Dot中心点中心点X +的质子的抽象，其中使用密度泛函理论研究X是Li，Na或K的X +。研究气相和溶液阶段。通常，当加入显式溶剂分子时，气相和溶液结果之间的差异变得相当小。虽然DMEN中心点中心点中心点X +绑定能量在各种碱阳离子显着不同，但反应能量和过渡状态能量远低于碱阳离子的选择敏感。 XO2-具有比OH-的势垒高度低于O-2（ - ）的势垒高度较低的屏障高度。反应能量遵循相同的趋势。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2019年第23期|共6页
作者
Bauschlicher Charles W. Jr.; Papajak Ewa; Haskins Justin B.; Lawson John W.;
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NASA Ames Res Ctr Moffett Field CA 94035 USA;

NASA Ames Res Ctr Moffett Field CA 94035 USA;

NASA Ames Res Ctr Moffett Field CA 94035 USA;

NASA Ames Res Ctr Moffett Field CA 94035 USA;

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中图分类物理化学（理论化学）、化学物理学;
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Proton Abstraction from DMEn center dot center dot center dot X+ by OH-, O-2(-), and XO2-, for X = Li, Na, and K: Implications for Li-O-2 Batteries

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